(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile

C22H20N2OS — CID 7121298

IUPAC(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(/C#N)c1nc(-c2ccc(C)c(C)c2)cs1
InChIInChI=1S/C22H20N2OS/c1-4-25-21-8-6-5-7-18(21)12-19(13-23)22-24-20(14-26-22)17-10-9-15(2)16(3)11-17/h5-12,14H,4H2,1-3H3/b19-12-
InChIKeyAJJGJLRJGBKFLY-UNOMPAQXSA-N
MW360.48 g/mol
LogP5.89
Rot. Bonds5

About (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile

(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile (PubChem CID 7121298) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
PubChem CID7121298
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(/C#N)c1nc(-c2ccc(C)c(C)c2)cs1
InChIInChI=1S/C22H20N2OS/c1-4-25-21-8-6-5-7-18(21)12-19(13-23)22-24-20(14-26-22)17-10-9-15(2)16(3)11-17/h5-12,14H,4H2,1-3H3/b19-12-
InChIKeyAJJGJLRJGBKFLY-UNOMPAQXSA-N
XLogP5.89
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 2840041
3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5085046
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 7121287
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864221
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5345054
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(Z)-3-(2,3-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7372474

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile (CID 7121298) is (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile is CCOc1ccccc1/C=C(/C#N)c1nc(-c2ccc(C)c(C)c2)cs1.
What is the InChIKey of (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is AJJGJLRJGBKFLY-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-4-25-21-8-6-5-7-18(21)12-19(13-23)22-24-20(14-26-22)17-10-9-15(2)16(3)11-17/h5-12,14H,4H2,1-3H3/b19-12-.
What are the key properties of (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile?
(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 360.48 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 7121298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).